Mrv1652305221921122D 116119 0 0 1 0 999 V2000 4.9721 16.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1242 5.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 11.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 5.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 15.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7964 6.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 15.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 14.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9603 7.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 14.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4520 8.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 14.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1242 9.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 14.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3047 9.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 13.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8129 8.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 13.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9934 8.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 12.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5016 8.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 12.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6821 8.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 11.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1904 7.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 11.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3708 7.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 10.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 6.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 10.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2113 9.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 11.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 4.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 10.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 6.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 9.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 11.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 5.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 9.1891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3873 9.8515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9758 10.0112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5683 10.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1856 4.7413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3826 9.5676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3495 6.9179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7317 7.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 10.2026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8247 4.9306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8038 9.7947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6774 4.0788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4969 4.1735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5465 8.1481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2730 8.0535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0052 8.4320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8744 8.9052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1691 7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6063 9.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 7.7696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3330 5.5930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7648 8.7159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1856 8.3374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3329 8.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 8.6213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9378 10.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 5.0252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 8.4320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 11.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 3.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 10.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 6.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2692 12.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 6.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 9.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 10.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 10.7768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 7.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 9.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 3.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 3.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 7.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6008 7.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 9.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 7.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 8.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 8.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 5.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 9.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 7.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 8.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 6.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 8.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 7.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 9.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 10.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 10.8019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 10.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8578 3.9842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 9.6623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 6.2554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 9.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 4.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 9.9861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 3.4164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 4.8359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 8.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 7.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 7.6749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 8.8105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 7.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 9.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 8.5266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 5.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 7.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 8.9367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 4 0 0 0 30 28 1 0 0 0 0 31 29 2 0 0 0 0 32 30 1 0 0 0 0 39 3 1 4 0 0 0 40 4 1 4 0 0 0 41 38 1 0 0 0 0 42 31 1 0 0 0 0 42 41 1 0 0 0 0 43 33 1 0 0 0 0 44 34 1 0 0 0 0 45 35 1 1 0 0 0 46 36 1 6 0 0 0 47 37 1 1 0 0 0 48 32 1 0 0 0 0 49 43 1 0 0 0 0 51 44 1 0 0 0 0 52 45 1 0 0 0 0 53 50 1 0 0 0 0 53 52 1 0 0 0 0 55 54 1 0 0 0 0 57 46 1 0 0 0 0 57 54 1 0 0 0 0 58 47 1 0 0 0 0 59 49 1 0 0 0 0 59 51 1 0 0 0 0 60 56 1 0 0 0 0 60 58 1 0 0 0 0 61 50 1 0 0 0 0 62 55 1 0 0 0 0 63 56 1 0 0 0 0 65 33 1 0 0 0 0 65 64 1 6 0 0 0 66 39 2 0 0 0 0 49 66 1 1 0 0 0 67 40 2 0 0 0 0 50 67 1 6 0 0 0 41 68 1 1 0 0 0 68 48 2 0 0 0 0 69 34 1 0 0 0 0 70 35 1 0 0 0 0 71 36 1 0 0 0 0 72 37 1 0 0 0 0 73 39 1 0 0 0 0 74 40 1 0 0 0 0 42 75 1 6 0 0 0 43 76 1 1 0 0 0 44 77 1 1 0 0 0 48 78 1 4 0 0 0 51 79 1 6 0 0 0 52 80 1 1 0 0 0 53 81 1 6 0 0 0 54 82 1 6 0 0 0 55 83 1 1 0 0 0 56 84 1 1 0 0 0 85 64 2 0 0 0 0 86 64 1 0 0 0 0 87 38 1 0 0 0 0 62 87 1 6 0 0 0 88 45 1 0 0 0 0 88 61 1 0 0 0 0 89 46 1 0 0 0 0 89 62 1 0 0 0 0 90 47 1 0 0 0 0 90 63 1 0 0 0 0 57 91 1 6 0 0 0 63 91 1 1 0 0 0 58 92 1 1 0 0 0 61 92 1 1 0 0 0 93 59 1 0 0 0 0 93 65 1 0 0 0 0 60 94 1 1 0 0 0 65 94 1 1 0 0 0 41 95 1 1 0 0 0 42 96 1 1 0 0 0 43 97 1 6 0 0 0 44 98 1 1 0 0 0 45 99 1 6 0 0 0 46100 1 1 0 0 0 47101 1 6 0 0 0 49102 1 1 0 0 0 50103 1 1 0 0 0 51104 1 1 0 0 0 52105 1 6 0 0 0 53106 1 6 0 0 0 54107 1 1 0 0 0 55108 1 6 0 0 0 56109 1 1 0 0 0 57110 1 6 0 0 0 58111 1 6 0 0 0 112 59 1 0 0 0 0 60113 1 6 0 0 0 61114 1 6 0 0 0 62115 1 1 0 0 0 63116 1 6 0 0 0 M END > FDB023526 > foodb > [H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(C)O)C(O)=O > InChI=1S/C65H117N3O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(75)41(68-48(78)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-87-62-55(83)54(82)57(46(36-71)89-62)91-63-56(84)60(58(47(37-72)90-63)92-61-50(67-40(4)74)53(81)52(80)45(35-70)88-61)94-65(64(85)86)33-43(76)49(66-39(3)73)59(93-65)51(79)44(77)34-69/h29,31,41-47,49-63,69-72,75-77,79-84H,5-28,30,32-38H2,1-4H3,(H,66,73)(H,67,74)(H,68,78)(H,85,86)/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58-,59?,60+,61-,62+,63-,65-/m0/s1 > DQWHBRCKOXYCIY-SLSYFLOMSA-N > C65H117N3O26 > 1356.629 > 1355.792530931 > 29 > 211 > 149.08478053188594 > 0 > 17 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.04 > 4.684103597750334 > -4.49 > 1 > 4 > -1 > 5.112727536318108 > 3.0173193018539797 > 2.4704918919817116 > 471.9000000000002 > 335.9532999999996 > 47 > 0 > 4.42e-02 g/l > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > FDB023526 > Ganglioside GM2 (d18:1/16:0) $$$$